MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02536521

Type: Neutral
Formula: C₁₅H₁₆N₆O

SMILES:

O1CCN(CC1)c1nc(c2c(n1)n[nH]c2N)-c1ccccc1

InChI:

InChI=1/C15H16N6O/c16-13-11-12(10-4-2-1-3-5-10)17-15(18-14(11)20-19-13)21-6-8-22-9-7-21/h1-5H,6-9H2,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.146 kcal/mol

Physical Properties
Molecular Weight: 296.334 g/mol	logS: -4.58291	SlogP: 1.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0461935	Sterimol/B1: 2.80493	Sterimol/B2: 2.84454	Sterimol/B3: 3.31128
Sterimol/B4: 8.16943	Sterimol/L: 13.9969

Surface and Volume Properties
Accessible surface: 508.24	Positive charged surface: 355.532	Negative charged surface: 144.478	Volume: 274.5
Hydrophobic surface: 345.444	Hydrophilic surface: 162.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.